(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H22F3N5O3 — CID 162716779

IUPAC(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)C[C@@](O)(CO)CC3
InChIInChI=1S/C21H22F3N5O3/c1-12-6-17-15(18-21(23,24)10-20(32,11-30)4-5-29(18)27-17)9-28(12)19(31)26-14-2-3-16(22)13(7-14)8-25/h2-3,7,12,30,32H,4-6,9-11H2,1H3,(H,26,31)/t12-,20-/m1/s1
InChIKeyPWHKDJNODQTLJN-MPBGBICISA-N
MW449.43 g/mol
LogP2.48
Rot. Bonds2

About (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 162716779) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID162716779
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)C[C@@](O)(CO)CC3
InChIInChI=1S/C21H22F3N5O3/c1-12-6-17-15(18-21(23,24)10-20(32,11-30)4-5-29(18)27-17)9-28(12)19(31)26-14-2-3-16(22)13(7-14)8-25/h2-3,7,12,30,32H,4-6,9-11H2,1H3,(H,26,31)/t12-,20-/m1/s1
InChIKeyPWHKDJNODQTLJN-MPBGBICISA-N
XLogP2.48
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 162716779) is (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(F)(F)C[C@@](O)(CO)CC3.
What is the InChIKey of (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is PWHKDJNODQTLJN-MPBGBICISA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-6-17-15(18-21(23,24)10-20(32,11-30)4-5-29(18)27-17)9-28(12)19(31)26-14-2-3-16(22)13(7-14)8-25/h2-3,7,12,30,32H,4-6,9-11H2,1H3,(H,26,31)/t12-,20-/m1/s1.
What are the key properties of (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 162716779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).